LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -55.1108 0) to (55.1067 55.1108 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65961 5.65961 4.05153 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65961 5.65961 4.05153 Created 742 atoms 742 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 28 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 24 atoms, new total = 1460 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4827.3088 0 -4827.3088 11325.901 276 0 -4887.9763 0 -4887.9763 -4868.1453 Loop time of 1.88306 on 1 procs for 276 steps with 1460 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4827.30884417 -4887.97631706 -4887.97631706 Force two-norm initial, final = 98.4879 1.20555e-05 Force max component initial, final = 26.7561 2.4078e-06 Final line search alpha, max atom move = 1 2.4078e-06 Iterations, force evaluations = 276 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8385 | 1.8385 | 1.8385 | 0.0 | 97.64 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 0.64 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01518 | | | 0.81 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9241 ave 9241 max 9241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164337 ave 164337 max 164337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164337 Ave neighs/atom = 112.56 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -4887.9763 0 -4887.9763 -4868.1453 24608.756 1276 0 -4888.0599 0 -4888.0599 -2126.3893 24537.863 Loop time of 7.36953 on 1 procs for 1000 steps with 1460 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4887.97631706 -4888.0599286 -4888.05992861 Force two-norm initial, final = 68.5915 0.0123179 Force max component initial, final = 58.6881 0.0113074 Final line search alpha, max atom move = 0.399233 0.00451429 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.049 | 7.049 | 7.049 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058057 | 0.058057 | 0.058057 | 0.0 | 0.79 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2625 | | | 3.56 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9191 ave 9191 max 9191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164418 ave 164418 max 164418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164418 Ave neighs/atom = 112.615 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 14 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.172 | 5.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4888.0599 0 -4888.0599 -2126.3893 Loop time of 0 on 1 procs for 0 steps with 1460 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210 ave 9210 max 9210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164440 ave 164440 max 164440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164440 Ave neighs/atom = 112.63 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.172 | 5.172 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4888.0599 55.101145 110.22154 4.0402631 -2126.3893 -0.73823309 -6378.2673 -0.16249714 -4888.0599 2.6308791 610.76144 Loop time of 0 on 1 procs for 0 steps with 1460 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9210 ave 9210 max 9210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164440 ave 164440 max 164440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193616 ave 193616 max 193616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193616 Ave neighs/atom = 132.614 Neighbor list builds = 0 Dangerous builds = 0 -4888.05992861075 1460 2.63087909309357 This indicates that LAMMPS ran successfully Total wall time: 0:00:09